CID 72074

Amicarbalide diisethionate

Structural Information

Molecular Formula
C15H16N6O
SMILES
C1=CC(=CC(=C1)NC(=O)NC2=CC=CC(=C2)C(=N)N)C(=N)N
InChI
InChI=1S/C15H16N6O/c16-13(17)9-3-1-5-11(7-9)20-15(22)21-12-6-2-4-10(8-12)14(18)19/h1-8H,(H3,16,17)(H3,18,19)(H2,20,21,22)
InChIKey
KRUVSRGJKCHYMY-UHFFFAOYSA-N
Compound name
1,3-bis(3-carbamimidoylphenyl)urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

19
References

211
Patents

296.13855 Da
Monoisotopic Mass

0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.14583 170.4
[M+Na]+ 319.12777 176.9
[M+NH4]+ 314.17237 175.4
[M+K]+ 335.10171 173.0
[M-H]- 295.13127 175.5
[M+Na-2H]- 317.11322 176.3
[M]+ 296.13800 172.0
[M]- 296.13910 172.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe